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#define | __CVERSION__ |
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static int | pw92c_isgga (void) |
static int | pw92c_read (const char *conf_line) |
static real | pw92c_energy (const FunDensProp *dp) |
static void | pw92c_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pw92c_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pw92c_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
Variables | |
Functional | PW92cFunctional |
PW92C functional implementation.
Automatically generated code implementing PW92C functional and its derivatives. It is generated by func-codegen.pl being a part of a "Automatic code generation framework for analytical functional derivative evaluation", Pawel Salek, 2005
This functional is connected by making following changes:
This functional has been generated from following input: ---— cut here ----— rho: rhoa + rhob; grad: sqrt(grada*grada + gradb*gradb + 2*gradab); zeta: (rhoa-rhob)/(rhoa+rhob);
kf : (3*PI*PI*rho)^(1/3); g: ((1+zeta)^(2/3) + (1-zeta)^(2/3))/2; ks: (4*kf/PI)^(1/2); t: grad/(2*g*ks*rho);
nu:(16/PI)*(3*PI^2)^(1/3); _a:23.266; _b:7.389e-3; _c:8.723; _d:0.472; rs: (3/(4*PI*rho))^(1/3); Cxc:0.001*(2.568+_a*rs+_b*rs^2)/(1+_c*rs+_d*rs^2+10*_b*rs^3); Cx:-0.001667; Cc0:0.004235; Ccr:Cxc-Cx;
alpha:0.09; beta:nu*Cc0;
p: 1.00; A_0 : 0.031091; a1_0: 0.21370; b1_0: 7.5957; b2_0: 3.5876; b3_0: 1.6382; b4_0: 0.49294;
A_1 : 0.015545; a1_1: 0.20548; b1_1: 14.1189; b2_1: 6.1977; b3_1: 3.3662; b4_1: 0.62517;
A_a : 0.016887; a1_a: 0.11125; b1_a: 10.357; b2_a: 3.6231; b3_a: 0.88026; b4_a: 0.49671;
G_0: -2*A_0*(1+a1_0*rs)*log(1+(1/(2*A_0*(b1_0*rs^(1/2)+b2_0*rs+b3_0*rs^(3/2)+b4_0*rs^(p+1))))); G_1: -2*A_1*(1+a1_1*rs)*log(1+(1/(2*A_1*(b1_1*rs^(1/2)+b2_1*rs+b3_1*rs^(3/2)+b4_1*rs^(p+1))))); G_a: -2*A_a*(1+a1_a*rs)*log(1+(1/(2*A_a*(b1_a*rs^(1/2)+b2_a*rs+b3_a*rs^(3/2)+b4_a*rs^(p+1)))));
fz: ((1+zeta)^(4/3)+(1-zeta)^(4/3)-2)/(2^(4/3)-2); f20:1.709921; ec:G_0 - G_a*(fz/f20)*(1-zeta^4) + (G_1-G_0)*fz*zeta^4;
A:(2*alpha/beta)/(exp(-2*alpha*ec/(g^3*beta^2))-1); H0: g^3*beta^2/(2*alpha)*log(1+(2*alpha/beta)*( (t^2+A*t^4)/(1+A*t^2+A^2*t^4) )); H1: nu*(Ccr-Cc0-3*Cx/7)*g^3*t^2*exp(-100*g^4*(ks^2/kf^2)*t^2);
K(rhoa,grada,rhob,gradb,gradab):=rho*(H0+H1);
------ cut here -------
#define __CVERSION__ |
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References FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, LOG, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SQRT.
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References fun_set_hf_weight.
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References FunSecondFuncDrv::df00001, FunSecondFuncDrv::df00002, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df00011, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df00101, FunSecondFuncDrv::df0011, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df01001, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, LOG, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SQRT.
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References FunThirdFuncDrv::df00001, FunThirdFuncDrv::df00002, FunThirdFuncDrv::df00003, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df00011, FunThirdFuncDrv::df00012, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df00021, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df00101, FunThirdFuncDrv::df00102, FunThirdFuncDrv::df0011, FunThirdFuncDrv::df00111, FunThirdFuncDrv::df0012, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df00201, FunThirdFuncDrv::df0021, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df01001, FunThirdFuncDrv::df01002, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df01011, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0110, FunThirdFuncDrv::df01101, FunThirdFuncDrv::df0111, FunThirdFuncDrv::df0120, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df02001, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0210, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df10001, FunThirdFuncDrv::df10002, FunThirdFuncDrv::df1001, FunThirdFuncDrv::df10011, FunThirdFuncDrv::df1002, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df10101, FunThirdFuncDrv::df1011, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df11001, FunThirdFuncDrv::df1101, FunThirdFuncDrv::df1110, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df20001, FunThirdFuncDrv::df2001, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, LOG, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SQRT.
Functional PW92cFunctional |